Structure Database (LMSD)

Common Name
clathsterol disulfonic acid
Systematic Name
(2β,3α,15α,16β,24xi)-15-(acetyloxy)-16-hydroxy-2,3-bis(sulfooxy)stigmastane-22,23-diyl dibutanoate
Synonyms
LM ID
LMST01040253
Formula
C39H66O15S2
Exact Mass
Calculate m/z
838.384319
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
QZCHAQYTIIGVHJ-HXIPBOOUSA-N
InChi (Click to copy)
InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
SMILES (Click to copy)
[C@H]1(OS(=O)(=O)O)C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@H](C(C(OC(CCC)=O)C(C(C)C)CC)OC(CCC)=O)C)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])[C@]3([H])CCC2C[C@@H]1OS(=O)(=O)O

Other Databases

CHEBI ID
68598
PubChem CID
10887455

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 794.77
Topological Polar Surface Area 226.33
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 15
logP 10.11
Molar Refractivity 206.01

Admin

Created at
-
Updated at
-